Molecular docking versus co-folding for protein–peptide pose prediction: effects of protein flexibility and training set overlap

Digital Discovery

Abstract

Synthetic peptides are increasingly important as therapeutic and diagnostic agents due to their high specificity, ease in synthesis, and suitability for targeting protein interfaces.

Authors 6

1. Mark Fonteyne Aachen Department of Surgery, Leiden University Medical Center Medicinal Chemistry Leiden Academic Centre of Drug Research

   Leiden University · Leiden University Medical Center

   Affiliation as printed

   Department of Surgery, Leiden University Medical Center, 2333 ZA Leiden, The Netherlands

   Medicinal Chemistry, Leiden Academic Centre of Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands

2. Nada Badr Aachen Department of Surgery, Leiden University Medical Center Medicinal Chemistry Leiden Academic Centre of Drug Research

   Leiden University · Leiden University Medical Center

   Affiliation as printed

   Department of Surgery, Leiden University Medical Center, 2333 ZA Leiden, The Netherlands

   Medicinal Chemistry, Leiden Academic Centre of Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands

3. Peter J.K. Kuppen Aachen Department of Surgery, Leiden University Medical Center

   Leiden University Medical Center

   Affiliation as printed

   Department of Surgery, Leiden University Medical Center, 2333 ZA Leiden, The Netherlands

4. Alexander Vahrmeijer Aachen Department of Surgery, Leiden University Medical Center

   Leiden University Medical Center

   Affiliation as printed

   Department of Surgery, Leiden University Medical Center, 2333 ZA Leiden, The Netherlands

5. Gerard J. P. van Westen Aachen Medicinal Chemistry Leiden Academic Centre of Drug Research

   Leiden University

   Affiliation as printed

   Medicinal Chemistry, Leiden Academic Centre of Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands

6. Willem Jespers

   University of Groningen

   Affiliation as printed

   Department of Pharmacy, University of Groningen, 9713 AV Groningen, The Netherlands